(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one

C18H27ClO2 — CID 135068733

IUPAC(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
SMILESCC1=C(Cl)C[C@]2(CC1)C(=O)C=C(OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H27ClO2/c1-12-7-8-18(11-14(12)19)15(20)9-13(10-17(18,5)6)21-16(2,3)4/h9H,7-8,10-11H2,1-6H3/t18-/m1/s1
InChIKeyQABAGGIBIAKFID-GOSISDBHSA-N
MW310.87 g/mol
LogP5.37
Rot. Bonds1

About (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one

(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one (PubChem CID 135068733) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one.

Molecular Properties

Compound Name(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
PubChem CID135068733
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
SMILESCC1=C(Cl)C[C@]2(CC1)C(=O)C=C(OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H27ClO2/c1-12-7-8-18(11-14(12)19)15(20)9-13(10-17(18,5)6)21-16(2,3)4/h9H,7-8,10-11H2,1-6H3/t18-/m1/s1
InChIKeyQABAGGIBIAKFID-GOSISDBHSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776851
(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
CID 24776852
6-[2-(2-Chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
CID 135050128
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
CID 135072132
5,5-Dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776848
(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
CID 46854824
3-Ethoxy-5,5-dimethyl-6-(5-methylhex-4-enyl)-cyclohex-2enone
CID 85996140
(6R)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514838
(6R)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,9-dien-1-one
CID 101514839
(6R)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514840
(6S)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514841
(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-3,9-dien-1-one
CID 101514843

Frequently Asked Questions

What is the IUPAC name of (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one?
The IUPAC name of (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one (CID 135068733) is (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one.
What is the SMILES notation for (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one?
The canonical SMILES for (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one is CC1=C(Cl)C[C@]2(CC1)C(=O)C=C(OC(C)(C)C)CC2(C)C.
What is the InChIKey of (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one?
The InChIKey is QABAGGIBIAKFID-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-12-7-8-18(11-14(12)19)15(20)9-13(10-17(18,5)6)21-16(2,3)4/h9H,7-8,10-11H2,1-6H3/t18-/m1/s1.
What are the key properties of (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one?
(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one has a molecular weight of 310.87 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one is sourced from PubChem (CID 135068733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).